Focused On-demand Library for Aldehyde dehydrogenase 1A1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P00352

UPID:

AL1A1_HUMAN

Alternative names:

3-deoxyglucosone dehydrogenase; ALDH-E1; ALHDII; Aldehyde dehydrogenase family 1 member A1; Aldehyde dehydrogenase, cytosolic; Retinal dehydrogenase 1

Alternative UPACC:

P00352; O00768; Q5SYR1

Background:

Aldehyde dehydrogenase 1A1, known by alternative names such as 3-deoxyglucosone dehydrogenase and Retinal dehydrogenase 1, plays a pivotal role in the metabolism of aldehydes. It catalyzes the oxidation of a wide range of aldehydes into their corresponding carboxylic acids, crucial for detoxifying aldehydes derived from lipid peroxidation and for the metabolic processing of retinol into retinoic acid. This enzyme's activity is essential in maintaining the balance of retinol and retinoic acid, preventing their cytotoxic and teratogenic effects.

Therapeutic significance:

Understanding the role of Aldehyde dehydrogenase 1A1 could open doors to potential therapeutic strategies. Its involvement in the detoxification of cytotoxic aldehydes and the metabolism of retinol underscores its potential as a target in treating diseases related to oxidative stress and vitamin A metabolism.